methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[4-(thiophen-2-yl)butanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 407609
• 分子式: C25H27N3O5S
• 平均质量: 481.56398
• 单一同位素质量: 481.16714198
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCCc1sccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C25H27N3O5S/c1-32-25(31)24-20-10-12-27(22(29)9-4-7-19-8-5-15-34-19)13-14-28(20)23(30)16-21(24)33-17-18-6-2-3-11-26-18/h2-3,5-6,8,11,15-16H,4,7,9-10,12-14,17H2,1H3
• InChIKey: BCOXDXKYRIQDSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[4-(thiophen-2-yl)butanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[4-(thiophen-2-yl)butanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(2-pyridinylmethoxy)-3-[4-(2-thienyl)butanoyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9646281
• LogD (pH = 7.4): 1.9724025
• Log P: 1.9725026
• 摩尔折射率: 129.5123 cm^3
• 极化性: 49.12395 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -5.0
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 8